void FixQEqReax::pertype_parameters(char *arg)
{
if (strcmp(arg,"reax/c") == 0) {
reaxflag = 1;
Pair *pair = force->pair_match("reax/c",1);
if (pair == NULL)
pair = force->pair_match("reax/c/kk",1);
if (pair == NULL) error->all(FLERR,"No pair reax/c for fix qeq/reax");
int tmp;
chi = (double *) pair->extract("chi",tmp);
eta = (double *) pair->extract("eta",tmp);
gamma = (double *) pair->extract("gamma",tmp);
if (chi == NULL || eta == NULL || gamma == NULL)
error->all(FLERR,
"Fix qeq/reax could not extract params from pair reax/c");
return;
}
int i,itype,ntypes;
double v1,v2,v3;
FILE *pf;
reaxflag = 0;
ntypes = atom->ntypes;
memory->create(chi,ntypes+1,"qeq/reax:chi");
memory->create(eta,ntypes+1,"qeq/reax:eta");
memory->create(gamma,ntypes+1,"qeq/reax:gamma");
if (comm->me == 0) {
if ((pf = fopen(arg,"r")) == NULL)
error->one(FLERR,"Fix qeq/reax parameter file could not be found");
for (i = 1; i <= ntypes && !feof(pf); i++) {
fscanf(pf,"%d %lg %lg %lg",&itype,&v1,&v2,&v3);
if (itype < 1 || itype > ntypes)
error->one(FLERR,"Fix qeq/reax invalid atom type in param file");
chi[itype] = v1;
eta[itype] = v2;
gamma[itype] = v3;
}
if (i <= ntypes) error->one(FLERR,"Invalid param file for fix qeq/reax");
fclose(pf);
}
MPI_Bcast(&chi[1],ntypes,MPI_DOUBLE,0,world);
MPI_Bcast(&eta[1],ntypes,MPI_DOUBLE,0,world);
MPI_Bcast(&gamma[1],ntypes,MPI_DOUBLE,0,world);
}
void FixQEqSlater::extract_streitz()
{
Pair *pair = force->pair_match("coul/streitz",1);
if (pair == NULL) error->all(FLERR,"No pair coul/streitz for fix qeq/slater");
int tmp;
chi = (double *) pair->extract("chi",tmp);
eta = (double *) pair->extract("eta",tmp);
gamma = (double *) pair->extract("gamma",tmp);
zeta = (double *) pair->extract("zeta",tmp);
zcore = (double *) pair->extract("zcore",tmp);
if (chi == NULL || eta == NULL || gamma == NULL
|| zeta == NULL || zcore == NULL)
error->all(FLERR,
"Fix qeq/slater could not extract params from pair coul/streitz");
}
void ComputeFEP::init()
{
int i,j;
if (!fepinitflag) // avoid init to run entirely when called by write_data
fepinitflag = 1;
else return;
// setup and error checks
pairflag = 0;
for (int m = 0; m < npert; m++) {
Perturb *pert = &perturb[m];
pert->ivar = input->variable->find(pert->var);
if (pert->ivar < 0)
error->all(FLERR,"Variable name for compute fep does not exist");
if (!input->variable->equalstyle(pert->ivar))
error->all(FLERR,"Variable for compute fep is of invalid style");
if (force->pair == NULL)
error->all(FLERR,"compute fep pair requires pair interactions");
if (pert->which == PAIR) {
pairflag = 1;
Pair *pair = force->pair_match(pert->pstyle,1);
if (pair == NULL) error->all(FLERR,"compute fep pair style "
"does not exist");
void *ptr = pair->extract(pert->pparam,pert->pdim);
if (ptr == NULL)
error->all(FLERR,"compute fep pair style param not supported");
pert->array = (double **) ptr;
// if pair hybrid, test that ilo,ihi,jlo,jhi are valid for sub-style
if ((strcmp(force->pair_style,"hybrid") == 0 ||
strcmp(force->pair_style,"hybrid/overlay") == 0)) {
PairHybrid *pair = (PairHybrid *) force->pair;
for (i = pert->ilo; i <= pert->ihi; i++)
for (j = MAX(pert->jlo,i); j <= pert->jhi; j++)
if (!pair->check_ijtype(i,j,pert->pstyle))
error->all(FLERR,"compute fep type pair range is not valid for "
"pair hybrid sub-style");
}
} else if (pert->which == ATOM) {
if (pert->aparam == CHARGE) {
if (!atom->q_flag)
error->all(FLERR,"compute fep requires atom attribute charge");
}
}
}
if (tailflag) {
if (force->pair->tail_flag == 0)
error->all(FLERR,"Compute fep tail when pair style does not "
"compute tail corrections");
}
// detect if package gpu is present
int ifixgpu = modify->find_fix("package_gpu");
if (ifixgpu >= 0) fixgpu = modify->fix[ifixgpu];
if (comm->me == 0) {
if (screen) {
fprintf(screen, "FEP settings ...\n");
fprintf(screen, " temperature = %f\n", temp_fep);
fprintf(screen, " tail %s\n", (tailflag ? "yes":"no"));
for (int m = 0; m < npert; m++) {
Perturb *pert = &perturb[m];
if (pert->which == PAIR)
fprintf(screen, " %s %s %d-%d %d-%d\n", pert->pstyle, pert->pparam,
pert->ilo, pert->ihi, pert->jlo, pert->jhi);
else if (pert->which == ATOM)
fprintf(screen, " %d-%d charge\n", pert->ilo, pert->ihi);
}
}
if (logfile) {
fprintf(logfile, "FEP settings ...\n");
fprintf(logfile, " temperature = %f\n", temp_fep);
fprintf(logfile, " tail %s\n", (tailflag ? "yes":"no"));
for (int m = 0; m < npert; m++) {
Perturb *pert = &perturb[m];
if (pert->which == PAIR)
fprintf(logfile, " %s %s %d-%d %d-%d\n", pert->pstyle, pert->pparam,
pert->ilo, pert->ihi, pert->jlo, pert->jhi);
else if (pert->which == ATOM)
fprintf(logfile, " %d-%d charge\n", pert->ilo, pert->ihi);
}
}
}
}
void EwaldN::init()
{
nkvec = nkvec_max = nevec = nevec_max = 0;
nfunctions = nsums = sums = 0;
nbox = -1;
bytes = 0.0;
if (!comm->me) { // output message
if (screen) fprintf(screen,"EwaldN initialization ...\n");
if (logfile) fprintf(logfile,"EwaldN initialization ...\n");
}
if (domain->dimension == 2) // check for errors
error->all(FLERR,"Cannot use EwaldN with 2d simulation");
if (slabflag == 0 && domain->nonperiodic > 0)
error->all(FLERR,"Cannot use nonperiodic boundaries with EwaldN");
if (slabflag == 1) {
if (domain->xperiodic != 1 || domain->yperiodic != 1 ||
domain->boundary[2][0] != 1 || domain->boundary[2][1] != 1)
error->all(FLERR,"Incorrect boundaries with slab EwaldN");
}
scale = 1.0;
//mumurd2e = force->mumurd2e;
//dielectric = force->dielectric;
mumurd2e = dielectric = 1.0;
int tmp;
Pair *pair = force->pair;
int *ptr = pair ? (int *) pair->extract("ewald_order",tmp) : NULL;
double *cutoff = pair ? (double *) pair->extract("cut_coul",tmp) : NULL;
if (!(ptr||cutoff))
error->all(FLERR,"KSpace style is incompatible with Pair style");
int ewald_order = ptr ? *((int *) ptr) : 1<<1;
int ewald_mix = ptr ? *((int *) pair->extract("ewald_mix",tmp)) : GEOMETRIC;
memset(function, 0, EWALD_NFUNCS*sizeof(int));
for (int i=0; i<=EWALD_NORDER; ++i) // transcribe order
if (ewald_order&(1<<i)) { // from pair_style
int n[] = EWALD_NSUMS, k = 0;
char str[128];
switch (i) {
case 1:
k = 0; break;
case 3:
k = 3; break;
case 6:
if (ewald_mix==GEOMETRIC) { k = 1; break; }
else if (ewald_mix==ARITHMETIC) { k = 2; break; }
sprintf(str, "%s pair_style %s", KSPACE_MIX, force->pair_style);
error->all(FLERR,str);
default:
sprintf(str, "%s pair_style %s", KSPACE_ORDER, force->pair_style);
error->all(FLERR,str);
}
nfunctions += function[k] = 1;
nsums += n[k];
}
double qsum, qsqsum;
qsum = qsqsum = 0.0;
for (int i = 0; i < atom->nlocal; i++) {
qsum += atom->q[i];
qsqsum += atom->q[i]*atom->q[i];
}
double qsum_tmp;
MPI_Allreduce(&qsum,&qsum_tmp,1,MPI_DOUBLE,MPI_SUM,world);
qsum = qsum_tmp;
MPI_Allreduce(&qsqsum,&qsum_tmp,1,MPI_DOUBLE,MPI_SUM,world);
qsqsum = qsum_tmp;
if (qsqsum == 0.0)
error->all(FLERR,"Cannot use kspace solver on system with no charge");
if (fabs(qsum) > SMALL && comm->me == 0) {
char str[128];
sprintf(str,"System is not charge neutral, net charge = %g",qsum);
error->warning(FLERR,str);
}
// set accuracy (force units) from accuracy_relative or accuracy_absolute
if (accuracy_absolute >= 0.0) accuracy = accuracy_absolute;
else accuracy = accuracy_relative * two_charge_force;
// setup K-space resolution
q2 = qsqsum * force->qqrd2e / force->dielectric;
bigint natoms = atom->natoms;
g_ewald = sqrt(-log(accuracy*sqrt(natoms*(*cutoff)*shape_det(domain->h)) /
(2.0*q2))) / *cutoff;
if (!comm->me) { // output results
if (screen) fprintf(screen, " G vector = %g\n", g_ewald);
if (logfile) fprintf(logfile, " G vector = %g\n", g_ewald);
}
deallocate_peratom();
peratom_allocate_flag = 0;
}
void FixAdapt::init()
{
int i,j;
// allow a dynamic group only if ATOM attribute not used
if (group->dynamic[igroup])
for (int i = 0; i < nadapt; i++)
if (adapt[i].which == ATOM)
error->all(FLERR,"Cannot use dynamic group with fix adapt atom");
// setup and error checks
anypair = 0;
for (int m = 0; m < nadapt; m++) {
Adapt *ad = &adapt[m];
ad->ivar = input->variable->find(ad->var);
if (ad->ivar < 0)
error->all(FLERR,"Variable name for fix adapt does not exist");
if (!input->variable->equalstyle(ad->ivar))
error->all(FLERR,"Variable for fix adapt is invalid style");
if (ad->which == PAIR) {
anypair = 1;
Pair *pair = NULL;
// if ad->pstyle has trailing sub-style annotation ":N",
// strip it for pstyle arg to pair_match() and set nsub = N
// this should work for appended suffixes as well
int n = strlen(ad->pstyle) + 1;
char *pstyle = new char[n];
strcpy(pstyle,ad->pstyle);
char *cptr;
int nsub = 0;
if ((cptr = strchr(pstyle,':'))) {
*cptr = '\0';
nsub = force->inumeric(FLERR,cptr+1);
}
if (lmp->suffix_enable) {
int len = 2 + strlen(pstyle) + strlen(lmp->suffix);
char *psuffix = new char[len];
strcpy(psuffix,pstyle);
strcat(psuffix,"/");
strcat(psuffix,lmp->suffix);
pair = force->pair_match(psuffix,1,nsub);
delete[] psuffix;
}
if (pair == NULL) pair = force->pair_match(pstyle,1,nsub);
if (pair == NULL) error->all(FLERR,"Fix adapt pair style does not exist");
void *ptr = pair->extract(ad->pparam,ad->pdim);
if (ptr == NULL)
error->all(FLERR,"Fix adapt pair style param not supported");
ad->pdim = 2;
if (ad->pdim == 0) ad->scalar = (double *) ptr;
if (ad->pdim == 2) ad->array = (double **) ptr;
// if pair hybrid, test that ilo,ihi,jlo,jhi are valid for sub-style
if (ad->pdim == 2 && (strcmp(force->pair_style,"hybrid") == 0 ||
strcmp(force->pair_style,"hybrid/overlay") == 0)) {
PairHybrid *pair = (PairHybrid *) force->pair;
for (i = ad->ilo; i <= ad->ihi; i++)
for (j = MAX(ad->jlo,i); j <= ad->jhi; j++)
if (!pair->check_ijtype(i,j,pstyle))
error->all(FLERR,"Fix adapt type pair range is not valid for "
"pair hybrid sub-style");
}
delete [] pstyle;
} else if (ad->which == KSPACE) {
if (force->kspace == NULL)
error->all(FLERR,"Fix adapt kspace style does not exist");
kspace_scale = (double *) force->kspace->extract("scale");
} else if (ad->which == ATOM) {
if (ad->aparam == DIAMETER) {
if (!atom->radius_flag)
error->all(FLERR,"Fix adapt requires atom attribute diameter");
}
if (ad->aparam == CHARGE) {
if (!atom->q_flag)
error->all(FLERR,"Fix adapt requires atom attribute charge");
}
}
}
// make copy of original pair array values
for (int m = 0; m < nadapt; m++) {
Adapt *ad = &adapt[m];
if (ad->which == PAIR && ad->pdim == 2) {
for (i = ad->ilo; i <= ad->ihi; i++)
for (j = MAX(ad->jlo,i); j <= ad->jhi; j++)
ad->array_orig[i][j] = ad->array[i][j];
}
}
// fixes that store initial per-atom values
if (id_fix_diam) {
int ifix = modify->find_fix(id_fix_diam);
if (ifix < 0) error->all(FLERR,"Could not find fix adapt storage fix ID");
fix_diam = (FixStore *) modify->fix[ifix];
}
if (id_fix_chg) {
int ifix = modify->find_fix(id_fix_chg);
if (ifix < 0) error->all(FLERR,"Could not find fix adapt storage fix ID");
fix_chg = (FixStore *) modify->fix[ifix];
}
if (strstr(update->integrate_style,"respa"))
nlevels_respa = ((Respa *) update->integrate)->nlevels;
}
void FixAdapt::init()
{
int i,j;
// setup and error checks
anypair = 0;
for (int m = 0; m < nadapt; m++) {
Adapt *ad = &adapt[m];
ad->ivar = input->variable->find(ad->var);
if (ad->ivar < 0)
error->all("Variable name for fix adapt does not exist");
if (!input->variable->equalstyle(ad->ivar))
error->all("Variable for fix adapt is invalid style");
if (ad->which == PAIR) {
anypair = 1;
Pair *pair = force->pair_match(ad->pstyle,1);
if (pair == NULL) error->all("Fix adapt pair style does not exist");
void *ptr = pair->extract(ad->pparam,ad->pdim);
if (ptr == NULL) error->all("Fix adapt pair style param not supported");
ad->pdim = 2;
if (ad->pdim == 0) ad->scalar = (double *) ptr;
if (ad->pdim == 2) ad->array = (double **) ptr;
// if pair hybrid, test that ilo,ihi,jlo,jhi are valid for sub-style
if (ad->pdim == 2 && (strcmp(force->pair_style,"hybrid") == 0 ||
strcmp(force->pair_style,"hybrid/overlay") == 0)) {
PairHybrid *pair = (PairHybrid *) force->pair;
for (i = ad->ilo; i <= ad->ihi; i++)
for (j = MAX(ad->jlo,i); j <= ad->jhi; j++)
if (!pair->check_ijtype(i,j,ad->pstyle))
error->all("Fix adapt type pair range is not valid for "
"pair hybrid sub-style");
}
} else if (ad->which == KSPACE) {
if (force->kspace == NULL)
error->all("Fix adapt is incompatible with KSpace style");
kspace_scale = (double *) force->kspace->extract("scale");
} else if (ad->which == ATOM) {
if (ad->aparam == DIAMETER) {
if (!atom->radius_flag)
error->all("Fix adapt requires atom attribute diameter");
}
}
}
// make copy of original pair array values
for (int m = 0; m < nadapt; m++) {
Adapt *ad = &adapt[m];
if (ad->which == PAIR && ad->pdim == 2) {
for (i = ad->ilo; i <= ad->ihi; i++)
for (j = MAX(ad->jlo,i); j <= ad->jhi; j++)
ad->array_orig[i][j] = ad->array[i][j];
}
}
}
void FixAdaptFEP::init()
{
int i,j;
// setup and error checks
anypair = 0;
for (int m = 0; m < nadapt; m++) {
Adapt *ad = &adapt[m];
ad->ivar = input->variable->find(ad->var);
if (ad->ivar < 0)
error->all(FLERR,"Variable name for fix adapt/fep does not exist");
if (!input->variable->equalstyle(ad->ivar))
error->all(FLERR,"Variable for fix adapt/fep is invalid style");
if (ad->which == PAIR) {
anypair = 1;
Pair *pair = force->pair_match(ad->pstyle,1);
if (pair == NULL) error->all(FLERR,"Fix adapt/fep pair style does not exist");
void *ptr = pair->extract(ad->pparam,ad->pdim);
if (ptr == NULL)
error->all(FLERR,"Fix adapt/fep pair style param not supported");
ad->pdim = 2;
if (ad->pdim == 0) ad->scalar = (double *) ptr;
if (ad->pdim == 2) ad->array = (double **) ptr;
// if pair hybrid, test that ilo,ihi,jlo,jhi are valid for sub-style
if (ad->pdim == 2 && (strcmp(force->pair_style,"hybrid") == 0 ||
strcmp(force->pair_style,"hybrid/overlay") == 0)) {
PairHybrid *pair = (PairHybrid *) force->pair;
for (i = ad->ilo; i <= ad->ihi; i++)
for (j = MAX(ad->jlo,i); j <= ad->jhi; j++)
if (!pair->check_ijtype(i,j,ad->pstyle))
error->all(FLERR,"Fix adapt/fep type pair range is not valid for "
"pair hybrid sub-style");
}
} else if (ad->which == KSPACE) {
if (force->kspace == NULL)
error->all(FLERR,"Fix adapt/fep kspace style does not exist");
kspace_scale = (double *) force->kspace->extract("scale");
} else if (ad->which == ATOM) {
if (ad->aparam == DIAMETER) {
if (!atom->radius_flag)
error->all(FLERR,"Fix adapt/fep requires atom attribute diameter");
}
if (ad->aparam == CHARGE) {
if (!atom->q_flag)
error->all(FLERR,"Fix adapt/fep requires atom attribute charge");
}
}
}
// make copy of original pair array values
for (int m = 0; m < nadapt; m++) {
Adapt *ad = &adapt[m];
if (ad->which == PAIR && ad->pdim == 2) {
for (i = ad->ilo; i <= ad->ihi; i++)
for (j = MAX(ad->jlo,i); j <= ad->jhi; j++)
ad->array_orig[i][j] = ad->array[i][j];
}
}
#ifdef ADAPT_DEBUG
if (comm->me == 0 && screen) {
for (int m = 0; m < nadapt; m++) {
Adapt *ad = &adapt[m];
if (ad->which == PAIR && ad->pdim == 2) {
fprintf(screen, "###ADAPT original %s %s\n", ad->pstyle, ad->pparam);
fprintf(screen, "###ADAPT I J old_param\n");
for (i = ad->ilo; i <= ad->ihi; i++)
for (j = MAX(ad->jlo,i); j <= ad->jhi; j++)
fprintf(screen, "###ADAPT %2d %2d %9.5f\n", i, j,
ad->array_orig[i][j]);
}
}
}
#endif
}
void EwaldDisp::init()
{
nkvec = nkvec_max = nevec = nevec_max = 0;
nfunctions = nsums = sums = 0;
nbox = -1;
bytes = 0.0;
if (!comm->me) {
if (screen) fprintf(screen,"EwaldDisp initialization ...\n");
if (logfile) fprintf(logfile,"EwaldDisp initialization ...\n");
}
triclinic_check();
if (domain->dimension == 2)
error->all(FLERR,"Cannot use EwaldDisp with 2d simulation");
if (slabflag == 0 && domain->nonperiodic > 0)
error->all(FLERR,"Cannot use nonperiodic boundaries with EwaldDisp");
if (slabflag == 1) {
if (domain->xperiodic != 1 || domain->yperiodic != 1 ||
domain->boundary[2][0] != 1 || domain->boundary[2][1] != 1)
error->all(FLERR,"Incorrect boundaries with slab EwaldDisp");
}
scale = 1.0;
mumurd2e = force->qqrd2e;
dielectric = force->dielectric;
int tmp;
Pair *pair = force->pair;
int *ptr = pair ? (int *) pair->extract("ewald_order",tmp) : NULL;
double *cutoff = pair ? (double *) pair->extract("cut_coul",tmp) : NULL;
if (!(ptr||cutoff))
error->all(FLERR,"KSpace style is incompatible with Pair style");
int ewald_order = ptr ? *((int *) ptr) : 1<<1;
int ewald_mix = ptr ? *((int *) pair->extract("ewald_mix",tmp)) : GEOMETRIC;
memset(function, 0, EWALD_NFUNCS*sizeof(int));
for (int i=0; i<=EWALD_NORDER; ++i) // transcribe order
if (ewald_order&(1<<i)) { // from pair_style
int n[] = EWALD_NSUMS, k = 0;
char str[128];
switch (i) {
case 1:
k = 0; break;
case 3:
k = 3; break;
case 6:
if (ewald_mix==GEOMETRIC) { k = 1; break; }
else if (ewald_mix==ARITHMETIC) { k = 2; break; }
error->all(FLERR,
"Unsupported mixing rule in kspace_style ewald/disp");
default:
error->all(FLERR,"Unsupported order in kspace_style ewald/disp");
}
nfunctions += function[k] = 1;
nsums += n[k];
}
if (!gewaldflag) g_ewald = 0.0;
pair->init(); // so B is defined
init_coeffs();
init_coeff_sums();
double qsum, qsqsum, bsbsum;
qsum = qsqsum = bsbsum = 0.0;
if (function[0]) {
qsum = sum[0].x;
qsqsum = sum[0].x2;
}
// turn off coulombic if no charge
if (function[0] && qsqsum == 0.0) {
function[0] = 0;
nfunctions -= 1;
nsums -= 1;
}
if (function[1]) bsbsum = sum[1].x2;
if (function[2]) bsbsum = sum[2].x2;
if (function[3]) M2 = sum[9].x2;
if (function[3] && strcmp(update->unit_style,"electron") == 0)
error->all(FLERR,"Cannot (yet) use 'electron' units with dipoles");
if (qsqsum == 0.0 && bsbsum == 0.0 && M2 == 0.0)
error->all(FLERR,"Cannot use Ewald/disp solver "
"on system with no charge, dipole, or LJ particles");
if (fabs(qsum) > SMALL && comm->me == 0) {
char str[128];
sprintf(str,"System is not charge neutral, net charge = %g",qsum);
error->warning(FLERR,str);
}
if (!function[1] && !function[2])
dispersionflag = 0;
if (!function[3])
dipoleflag = 0;
pair_check();
// set accuracy (force units) from accuracy_relative or accuracy_absolute
if (accuracy_absolute >= 0.0) accuracy = accuracy_absolute;
else accuracy = accuracy_relative * two_charge_force;
// setup K-space resolution
q2 = qsqsum * force->qqrd2e / force->dielectric;
M2 *= mumurd2e / force->dielectric;
b2 = bsbsum; //Are these units right?
bigint natoms = atom->natoms;
if (!gewaldflag) {
if (function[0]) {
g_ewald = accuracy*sqrt(natoms*(*cutoff)*shape_det(domain->h)) / (2.0*q2);
if (g_ewald >= 1.0) g_ewald = (1.35 - 0.15*log(accuracy))/(*cutoff);
else g_ewald = sqrt(-log(g_ewald)) / (*cutoff);
}
else if (function[1] || function[2]) {
//Try Newton Solver
//Use old method to get guess
g_ewald = (1.35 - 0.15*log(accuracy))/ *cutoff;
double g_ewald_new =
NewtonSolve(g_ewald,(*cutoff),natoms,shape_det(domain->h),b2);
if (g_ewald_new > 0.0) g_ewald = g_ewald_new;
else error->warning(FLERR,"Ewald/disp Newton solver failed, "
"using old method to estimate g_ewald");
} else if (function[3]) {
//Try Newton Solver
//Use old method to get guess
g_ewald = (1.35 - 0.15*log(accuracy))/ *cutoff;
double g_ewald_new =
NewtonSolve(g_ewald,(*cutoff),natoms,shape_det(domain->h),M2);
if (g_ewald_new > 0.0) g_ewald = g_ewald_new;
else error->warning(FLERR,"Ewald/disp Newton solver failed, "
"using old method to estimate g_ewald");
}
}
if (!comm->me) {
if (screen) fprintf(screen, " G vector = %g\n", g_ewald);
if (logfile) fprintf(logfile, " G vector = %g\n", g_ewald);
}
g_ewald_6 = g_ewald;
deallocate_peratom();
peratom_allocate_flag = 0;
}
